EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	VEV49VC4E6
EPA CompTox	DTXSID70227282

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

VEV49VC4E6

EPA CompTox

DTXSID70227282


InChI Key	AKNWAXJGJZVLIU-UHFFFAOYSA-N
Smiles	Cl.CCN(CC)CCC(=O)c1ccc(F)cc1
InChI	InChI=1S/C13H18FNO/c1-3-15(4-2)10-9-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3

InChI Key

AKNWAXJGJZVLIU-UHFFFAOYSA-N

Smiles

Cl.CCN(CC)CCC(=O)c1ccc(F)cc1

InChI

InChI=1S/C13H18FNO/c1-3-15(4-2)10-9-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3

Property Name	Value
Molecular Formula	C13H18F1N1O1
Molecular Weight	223.14
AlogP	2.74
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	20.31
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H18F1N1O1

Molecular Weight

223.14

AlogP

2.74

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

20.31

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	76475-75-7
NORMAN SUSDAT
FDA SRS	VEV49VC4E6
ChemSpider	8666947.0

Resources

Reference

CAS NUMBER

76475-75-7

NORMAN SUSDAT

FDA SRS

VEV49VC4E6

ChemSpider

8666947.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-(DIETHYLAMINO)-4'-FLUOROPROPIOPHENONE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References